8-[3-(1-benzylindol-3-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

C28H27ClN4O — CID 162657033

IUPAC8-[3-(1-benzylindol-3-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(c1c(Cl)cncc1-c1cn(Cc3ccccc3)c3ccccc13)CC2
InChIInChI=1S/C28H27ClN4O/c29-24-17-30-16-22(26(24)32-14-11-28(12-15-32)10-13-31-27(28)34)23-19-33(18-20-6-2-1-3-7-20)25-9-5-4-8-21(23)25/h1-9,16-17,19H,10-15,18H2,(H,31,34)
InChIKeySKNHXCSKTRUJHI-UHFFFAOYSA-N
MW471.00 g/mol
LogP5.51
Rot. Bonds4

About 8-[3-(1-benzylindol-3-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

8-[3-(1-benzylindol-3-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 162657033) has the molecular formula C28H27ClN4O and a molecular weight of 471.00 g/mol. Its IUPAC name is 8-[3-(1-benzylindol-3-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[3-(1-benzylindol-3-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID162657033
Molecular FormulaC28H27ClN4O
Molecular Weight471.00 g/mol
Exact Mass470.19
IUPAC Name8-[3-(1-benzylindol-3-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(c1c(Cl)cncc1-c1cn(Cc3ccccc3)c3ccccc13)CC2
InChIInChI=1S/C28H27ClN4O/c29-24-17-30-16-22(26(24)32-14-11-28(12-15-32)10-13-31-27(28)34)23-19-33(18-20-6-2-1-3-7-20)25-9-5-4-8-21(23)25/h1-9,16-17,19H,10-15,18H2,(H,31,34)
InChIKeySKNHXCSKTRUJHI-UHFFFAOYSA-N
XLogP5.51
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(1-benzylindol-3-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[3-(1-benzylindol-3-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (CID 162657033) is 8-[3-(1-benzylindol-3-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[3-(1-benzylindol-3-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[3-(1-benzylindol-3-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is O=C1NCCC12CCN(c1c(Cl)cncc1-c1cn(Cc3ccccc3)c3ccccc13)CC2.
What is the InChIKey of 8-[3-(1-benzylindol-3-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is SKNHXCSKTRUJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O/c29-24-17-30-16-22(26(24)32-14-11-28(12-15-32)10-13-31-27(28)34)23-19-33(18-20-6-2-1-3-7-20)25-9-5-4-8-21(23)25/h1-9,16-17,19H,10-15,18H2,(H,31,34).
What are the key properties of 8-[3-(1-benzylindol-3-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
8-[3-(1-benzylindol-3-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 471.00 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1-benzylindol-3-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 162657033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).